Task 38685978

Name test_225-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND6833_0
Workunit 31627430
Created 27 Oct 2026, 23:59:07 UTC
Sent 27 Oct 2026, 23:59:11 UTC
Report deadline 1 Nov 2026, 23:59:11 UTC
Received 28 Oct 2026, 4:19:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 1 hours 2 min 10 sec
CPU time 1 hours 2 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.27 MB
Peak swap size 11.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:13:07 (12500): wrapper (7.9.26016): starting
04:13:07 (12500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
04:13:09 (12500): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:13:09 (12500): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\28\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\28\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
05:18:39 (12500): C:/Windows/system32/cmd.exe exited; CPU time 3730.687500
05:18:39 (12500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 58687153 bytes.
Dumping objects ->
{3835271} normal block at 0x00000221D2A78660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x00000221D2A78D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x00000221D2A78F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x00000221D2A78CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x00000221D2A780B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x00000221D2A1B1A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x00000221D2A7CB20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835182} normal block at 0x00000221D0DD7A00, 8 bytes long.
 Data: <  &#214;&#208;!   > 00 00 D6 D0 21 02 00 00 
{3834555} normal block at 0x00000221D2A7C4F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000221D0DD7410, 8 bytes long.
 Data: <&#160;G&#175;&#210;!   > A0 47 AF D2 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000221D0DE1F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221D0DCB1A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000221D0DE3500, 16 bytes long.
 Data: <HB&#222;&#208;!           > 48 42 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000221D0DE3190, 16 bytes long.
 Data: < B&#222;&#208;!           > 20 42 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000221D0DDD8D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000221D0DE36E0, 16 bytes long.
 Data: <&#248;A&#222;&#208;!           > F8 41 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221D0DE3B40, 16 bytes long.
 Data: <&#208;A&#222;&#208;!           > D0 41 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000221D0DE34B0, 16 bytes long.
 Data: <&#168;A&#222;&#208;!           > A8 41 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000221D0DE38C0, 16 bytes long.
 Data: < A&#222;&#208;!           > 80 41 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000221D0DDBDE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000221D0DE3460, 16 bytes long.
 Data: <(&#194;&#220;&#208;!           > 28 C2 DC D0 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000221D0DDDF30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000221D0DE33C0, 16 bytes long.
 Data: < &#194;&#220;&#208;!           > 00 C2 DC D0 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000221D0DE3320, 16 bytes long.
 Data: <&#216;&#193;&#220;&#208;!           > D8 C1 DC D0 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000221D0DE3280, 16 bytes long.
 Data: <&#176;&#193;&#220;&#208;!           > B0 C1 DC D0 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000221D0DE31E0, 16 bytes long.
 Data: < &#193;&#220;&#208;!           > 88 C1 DC D0 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000221D0DE3640, 16 bytes long.
 Data: <`&#193;&#220;&#208;!           > 60 C1 DC D0 21 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000221D0DE3140, 16 bytes long.
 Data: <8&#193;&#220;&#208;!           > 38 C1 DC D0 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000221D0DDD570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000221D0DE3230, 16 bytes long.
 Data: < &#193;&#220;&#208;!           > 10 C1 DC D0 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221D0DCC110, 320 bytes long.
 Data: <02&#222;&#208;!   p&#213;&#221;&#208;!   > 30 32 DE D0 21 02 00 00 70 D5 DD D0 21 02 00 00 
{269} normal block at 0x00000221D0DE2FB0, 16 bytes long.
 Data: <`A&#222;&#208;!           > 60 41 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000221D0DE35F0, 16 bytes long.
 Data: <8A&#222;&#208;!           > 38 41 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221D0DDD630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000221D0DE3690, 16 bytes long.
 Data: < A&#222;&#208;!           > 10 41 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221D0DDDA50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000221D0DE3AF0, 16 bytes long.
 Data: <X@&#222;&#208;!           > 58 40 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000221D0DE39B0, 16 bytes long.
 Data: <0@&#222;&#208;!           > 30 40 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000221D0DE3870, 16 bytes long.
 Data: < @&#222;&#208;!           > 08 40 DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221D0DE30A0, 16 bytes long.
 Data: <&#224;?&#222;&#208;!           > E0 3F DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000221D0DE3410, 16 bytes long.
 Data: <&#184;?&#222;&#208;!           > B8 3F DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000221D0DE3E60, 16 bytes long.
 Data: < ?&#222;&#208;!           > 90 3F DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000221D0DE3E10, 16 bytes long.
 Data: < &#192;&#221;&#208;!           > 10 C0 DD D0 21 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000221D0DDC010, 40 bytes long.
 Data: < >&#222;&#208;!   &#160;&#177;&#161;&#210;!   > 10 3E DE D0 21 02 00 00 A0 B1 A1 D2 21 02 00 00 
{255} normal block at 0x00000221D0DE30F0, 16 bytes long.
 Data: <p?&#222;&#208;!           > 70 3F DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000221D0DE3C80, 16 bytes long.
 Data: <H?&#222;&#208;!           > 48 3F DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000221D0DDD870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000221D0DE3780, 16 bytes long.
 Data: < ?&#222;&#208;!           > 20 3F DE D0 21 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000221D0DE3F20, 992 bytes long.
 Data: < 7&#222;&#208;!   p&#216;&#221;&#208;!   > 80 37 DE D0 21 02 00 00 70 D8 DD D0 21 02 00 00 
{87} normal block at 0x00000221D0DDE0B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000221D0DD79B0, 16 bytes long.
 Data: <&#160;&#191;&#221;&#208;!           > A0 BF DD D0 21 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000221D0DDBFA0, 40 bytes long.
 Data: <&#176;y&#221;&#208;!   &#176;&#224;&#221;&#208;!   > B0 79 DD D0 21 02 00 00 B0 E0 DD D0 21 02 00 00 
{64} normal block at 0x00000221D0DD7370, 16 bytes long.
 Data: < &#234;&#249;&#249;&#247;           > 80 EA F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000221D0DD78C0, 16 bytes long.
 Data: <@&#233;&#249;&#249;&#247;           > 40 E9 F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000221D0DD74B0, 16 bytes long.
 Data: <&#248;W&#246;&#249;&#247;           > F8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000221D0DD7000, 16 bytes long.
 Data: <&#216;W&#246;&#249;&#247;           > D8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000221D0DD7DC0, 16 bytes long.
 Data: <P &#246;&#249;&#247;           > 50 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000221D0DD7320, 16 bytes long.
 Data: <0 &#246;&#249;&#247;           > 30 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000221D0DD7870, 16 bytes long.
 Data: <&#224; &#246;&#249;&#247;           > E0 02 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000221D0DD7820, 16 bytes long.
 Data: <  &#246;&#249;&#247;           > 10 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000221D0DD7280, 16 bytes long.
 Data: <p &#246;&#249;&#247;           > 70 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000221D0DD7BE0, 16 bytes long.
 Data: < &#192;&#244;&#249;&#247;           > 18 C0 F4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra